Isosakuranetin-7-neohesperidoside
PubChem CID: 4463283
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isosakuranetin-7-neohesperidoside, Citrifolioside, (2S)-poncirin, Isosakuranetin-7-O-beta-D-neohesperidoside, LS-15242, DB-042991, NS00015844, (S)-5,7-Dihydroxy-4'-methoxyflavanone-7-[2-O-(, A-L-rhamnopyranosyl)-, A-D-glucopyranoside], 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Description | Isolated from Citrus subspecies Poncirin is found in many foods, some of which are citrus, grapefruit, lemon, and grapefruit/pummelo hybrid. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | -0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C28H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLAWPKPYBMEWIR-UHFFFAOYSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | (S)-5,7-Dihydroxy-4'-methoxyflavanone 7-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside], Citrifolioside, Isosakuranetin 7-neohesperidoside, Isosakuranetin 7-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside], Isosakuranetin 7-O-[a-L-rhamnosyl-(1->2)-b-D-glucoside], Isosakuranetin 7-O-neohesperidoside, Isosakuranetin-7-neohesperidoside, Isosakuranetin-7-O-beta-D-neohesperidoside, Poncirin |
| Substituent Name | Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 4p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavanone, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, 5-hydroxyflavonoid, Flavan, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Vinylogous acid, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | Isosakuranetin-7-neohesperidoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.206437771428573 |
| Inchi | InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all